FMO DATABASE

FMODB ID: LNGM9

Calculation Name: 3DCD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DCD

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FKD7

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4743763.178822
FMO2-HF: Nuclear repulsion	4621655.696365
FMO2-HF: Total energy	-122107.482457
FMO2-MP2: Total energy	-122465.454267

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-30.848	-22.34	12.947	-9.412	-12.039	-0.093

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	-0.084	-0.061	2.470	-5.464	-0.053	2.917	-3.084	-5.243	-0.019
4	A	4	THR	0	-0.045	-0.039	4.708	1.038	1.101	-0.001	-0.007	-0.054	0.000
5	A	5	ILE	0	-0.024	0.018	8.215	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.788	-0.893	11.677	-0.452	-0.452	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.042	-0.027	14.675	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.034	-0.021	18.286	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.058	0.009	20.708	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.035	0.030	17.973	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.845	0.908	11.765	0.373	0.373	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.006	0.007	12.390	0.079	0.079	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.019	-0.006	7.486	-0.157	-0.157	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.018	-0.010	7.816	0.373	0.373	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.046	-0.001	2.834	-4.299	-2.658	0.211	-0.934	-0.918	-0.010
16	A	16	ASP	-1	-0.805	-0.893	1.934	-23.883	-23.061	9.813	-5.219	-5.415	-0.065
17	A	17	HIS	0	-0.071	-0.043	3.085	2.675	3.236	0.008	-0.167	-0.402	0.001
18	A	18	GLY	0	-0.039	-0.026	5.007	0.184	0.194	-0.001	-0.001	-0.007	0.000
19	A	19	ALA	0	-0.027	-0.010	7.436	0.429	0.429	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.733	-0.828	7.449	-0.452	-0.452	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.014	0.004	7.686	-0.464	-0.464	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.045	-0.038	6.090	0.774	0.774	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.078	-0.065	9.312	0.326	0.326	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.004	-0.009	12.487	-0.200	-0.200	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.815	0.911	15.486	0.139	0.139	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.003	-0.019	18.075	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.063	-0.041	19.727	0.029	0.029	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.087	-0.070	20.679	0.051	0.051	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.006	-0.022	23.614	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.872	-0.916	18.589	0.022	0.022	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.714	-0.824	20.505	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.751	-0.855	15.225	-0.360	-0.360	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.011	-0.002	18.521	0.025	0.025	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.057	-0.008	13.952	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.009	-0.012	15.825	0.090	0.090	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.045	-0.041	12.580	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.044	-0.003	12.226	0.104	0.104	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.056	0.029	14.162	0.141	0.141	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	-0.001	15.433	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.923	-0.932	17.094	0.177	0.177	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.059	-0.011	19.633	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.043	-0.007	16.163	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.024	0.032	14.642	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.812	0.910	9.861	0.571	0.571	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.876	0.936	9.154	0.479	0.479	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.000	-0.015	12.085	0.070	0.070	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.071	-0.010	12.033	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.065	0.033	12.364	0.129	0.129	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.088	-0.031	14.493	0.062	0.062	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.094	0.039	16.891	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.080	-0.015	17.666	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.032	-0.006	20.815	0.046	0.046	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.012	0.017	21.111	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.025	0.012	22.806	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.850	0.903	23.791	0.090	0.090	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.024	0.028	25.901	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.868	0.920	28.424	0.135	0.135	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.069	-0.051	30.680	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.825	-0.889	25.001	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.862	-0.919	26.486	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.038	-0.036	25.180	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.024	-0.017	30.489	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.063	0.024	30.605	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.777	0.873	32.598	0.196	0.196	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.004	0.009	35.624	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.874	0.951	28.940	0.158	0.158	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.014	-0.005	31.039	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.036	-0.013	26.423	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.006	-0.008	25.887	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.053	-0.034	20.019	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.025	21.529	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.033	-0.001	21.125	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.030	0.023	18.599	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.015	0.024	18.442	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.020	-0.014	14.932	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.011	0.008	13.519	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.904	0.956	11.230	0.233	0.233	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.029	-0.023	10.400	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.010	0.007	10.236	0.201	0.201	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.830	-0.903	5.721	-1.420	-1.420	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.094	-0.045	6.647	0.657	0.657	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.896	-0.948	7.035	-2.727	-2.727	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.009	-0.003	5.663	0.124	0.124	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.853	-0.893	8.817	-0.772	-0.772	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.059	-0.044	11.837	0.251	0.251	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.017	0.005	7.164	-0.469	-0.469	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.070	-0.023	10.761	0.263	0.263	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.847	0.885	12.075	0.475	0.475	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.808	-0.899	13.611	-0.586	-0.586	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.005	0.005	13.928	0.033	0.033	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.044	0.023	7.444	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.035	-0.013	11.804	0.178	0.178	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.046	0.043	5.932	0.039	0.039	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.039	-0.028	11.002	0.461	0.461	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.027	0.034	11.604	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.882	0.917	13.428	0.960	0.960	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.777	-0.840	16.174	-0.444	-0.444	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.024	-0.005	15.051	0.091	0.091	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.895	-0.953	18.272	-0.112	-0.112	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.793	-0.884	16.811	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.037	0.017	16.318	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.844	0.913	18.986	0.358	0.358	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.752	0.868	21.294	0.138	0.138	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	0.009	20.014	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.007	-0.021	21.577	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.043	0.015	23.479	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.005	-0.008	24.152	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.811	0.876	22.858	0.386	0.386	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.008	-0.011	16.648	0.025	0.025	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.810	-0.881	18.410	-0.732	-0.732	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.005	-0.005	14.862	0.063	0.063	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.800	0.861	15.065	0.779	0.779	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.051	0.021	12.532	0.154	0.154	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.042	-0.019	13.385	-0.138	-0.138	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.011	-0.002	11.346	0.199	0.199	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.113	-0.063	14.674	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.047	0.026	15.289	0.042	0.042	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.004	-0.005	18.594	0.049	0.049	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.013	22.211	0.046	0.046	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.010	-0.007	21.203	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.009	0.001	21.816	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.015	0.003	15.355	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.788	-0.862	18.740	-0.569	-0.569	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.814	-0.928	15.827	-1.049	-1.049	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.035	-0.007	17.809	0.171	0.171	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.002	-0.012	16.031	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.046	-0.045	18.722	0.066	0.066	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.023	0.017	19.239	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.016	-0.007	21.586	0.061	0.061	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.007	-0.003	23.110	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.785	0.890	22.477	0.565	0.565	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.002	0.003	25.952	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.922	-0.963	28.194	-0.237	-0.237	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.801	-0.895	31.107	-0.200	-0.200	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.082	-0.069	30.512	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.041	0.015	23.173	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.002	0.002	27.431	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.000	0.006	23.084	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.016	0.010	23.936	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.038	-0.032	19.139	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.031	0.005	19.715	0.060	0.060	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.052	0.049	17.310	-0.083	-0.083	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.806	0.904	16.408	0.493	0.493	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.042	0.026	15.962	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.048	0.010	16.414	0.070	0.070	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.012	-0.026	17.476	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.024	-0.037	18.015	0.051	0.051	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.042	-0.011	21.505	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.004	0.016	24.756	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.026	-0.008	26.036	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.969	-0.974	26.124	0.027	0.027	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.061	-0.032	29.024	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.040	-0.010	32.468	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.859	-0.933	30.117	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.012	-0.014	31.726	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.883	0.925	27.018	0.039	0.039	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.920	-0.975	30.543	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.843	-0.893	33.157	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.015	0.004	28.599	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.047	-0.042	31.375	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.011	0.004	29.237	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.804	-0.894	31.182	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.031	-0.014	30.943	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.034	-0.001	33.261	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.008	-0.023	33.884	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.028	0.030	37.422	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.051	-0.015	38.417	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.022	0.001	38.654	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.788	0.903	34.433	0.195	0.195	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.014	-0.011	37.499	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.900	0.952	31.968	0.119	0.119	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.030	-0.029	32.437	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.010	0.007	33.162	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.007	-0.001	28.532	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.841	0.904	32.841	0.096	0.096	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.884	-0.941	32.151	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.030	-0.018	27.356	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.038	-0.007	28.964	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.026	-0.028	30.388	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.768	-0.867	33.529	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.020	-0.002	35.926	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.071	-0.059	38.308	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.060	-0.027	39.830	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.788	0.879	36.966	0.151	0.151	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.027	-0.012	39.281	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.060	-0.023	39.545	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.038	0.018	37.566	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.025	0.023	39.106	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.010	-0.032	34.960	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.907	-0.934	37.499	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.066	-0.036	39.289	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.003	0.005	35.754	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.018	-0.012	33.834	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.002	-0.005	33.376	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.012	-0.010	27.752	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.048	0.020	31.706	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.889	29.934	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.843	-0.932	31.086	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.063	-0.004	30.883	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.045	0.008	28.105	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.814	0.908	30.072	0.063	0.063	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.926	-0.947	32.592	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.826	-0.919	27.153	-0.158	-0.158	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.035	-0.020	26.160	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.011	28.129	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.021	-0.002	28.276	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.023	0.001	30.272	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.816	-0.883	31.438	-0.193	-0.193	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.035	-0.003	29.760	0.012	0.012	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.928	0.946	33.860	0.183	0.183	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.007	0.016	36.092	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.003	-0.010	31.940	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.828	-0.919	31.833	-0.250	-0.250	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.012	0.012	31.307	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.829	0.912	29.323	0.227	0.227	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.000	0.007	27.160	0.023	0.023	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.027	-0.027	27.710	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.013	0.024	24.345	0.020	0.020	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.853	0.900	28.149	0.139	0.139	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.039	0.006	30.570	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.818	-0.870	32.762	-0.118	-0.118	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.784	0.885	33.876	0.048	0.048	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.054	-0.044	30.740	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.777	0.864	31.703	0.100	0.100	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.026	0.034	23.584	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.053	-0.023	27.573	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.002	0.008	22.138	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.062	-0.039	25.350	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.027	0.009	22.833	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	230	TRP	0	0.020	0.007	25.146	0.042	0.042	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.034	-0.006	25.634	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.800	0.895	22.764	0.565	0.565	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.891	-0.955	28.047	-0.378	-0.378	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.017	0.014	26.307	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.039	-0.013	28.155	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.012	-0.022	28.291	0.033	0.033	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.016	0.011	25.797	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.017	0.029	25.634	0.031	0.031	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.008	-0.001	25.365	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	240	TRP	0	0.023	0.006	19.972	0.011	0.011	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.015	-0.021	23.335	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.026	-0.001	21.686	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.019	0.008	24.408	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.047	-0.022	27.626	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.764	0.852	23.749	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.027	-0.032	25.123	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.754	-0.884	22.289	0.061	0.061	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.069	-0.040	24.112	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.017	-0.005	20.381	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.000	0.018	22.476	0.016	0.016	0.000	0.000	0.000	0.000
251	A	251	CYS	0	-0.062	0.007	19.827	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.017	0.002	21.366	0.033	0.033	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.852	-0.933	20.974	-0.382	-0.382	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.018	-0.005	21.533	0.035	0.035	0.000	0.000	0.000	0.000
255	A	255	TRP	0	-0.019	-0.018	22.356	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.003	-0.013	22.205	0.017	0.017	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.055	0.013	25.327	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.082	-0.015	26.307	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.098	0.053	27.512	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.826	-0.910	28.289	-0.180	-0.180	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.773	0.871	31.299	0.149	0.149	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.766	-0.890	34.666	-0.111	-0.111	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.857	-0.903	37.041	-0.123	-0.123	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.052	-0.016	34.608	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.768	-0.875	36.583	-0.135	-0.135	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.055	0.042	33.378	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.879	-0.935	33.194	-0.169	-0.169	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	-0.007	27.675	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.854	-0.934	31.519	-0.196	-0.196	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.725	0.836	34.258	0.153	0.153	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.799	0.915	27.619	0.239	0.239	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.024	-0.005	32.592	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.009	0.003	31.229	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.036	0.022	25.658	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.044	-0.034	26.021	0.026	0.026	0.000	0.000	0.000	0.000
276	A	276	HIS	0	0.009	-0.002	28.802	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.042	-0.012	25.623	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.978	0.981	29.545	0.232	0.232	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.044	0.020	30.115	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.022	-0.005	28.605	0.012	0.012	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.876	0.948	28.642	0.285	0.285	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.812	-0.878	23.288	-0.644	-0.644	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.047	-0.016	23.903	0.042	0.042	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.042	-0.043	23.474	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	0.015	22.932	0.049	0.049	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.035	0.027	21.419	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.068	-0.045	18.486	0.075	0.075	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.003	-0.012	21.475	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.037	0.007	16.974	0.077	0.077	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.022	-0.013	22.445	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.035	0.012	18.439	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	HIS	0	-0.050	-0.029	24.055	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.008	-0.006	25.219	0.008	0.008	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.064	-0.053	26.674	0.007	0.007	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.030	-0.013	28.874	0.007	0.007	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.819	-0.903	29.641	-0.124	-0.124	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.717	-0.786	24.879	-0.216	-0.216	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.061	-0.044	27.796	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.960	0.969	26.766	0.125	0.125	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.010	0.027	28.461	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)